imibenconazole_cis_CONF3_gas

Title:	imibenconazole_cis_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208869
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H13Cl3N4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
imibenconazole_cis_CONF3_gas
Cl	0.522220	0.647928	1.379485
Cl	4.550032	2.724357	0.900256
Cl	-3.676566	3.535966	-0.292195
S	1.333391	-3.254401	-0.536564
N	-2.178247	-2.134421	0.854298
N	-0.110378	-1.112959	-0.977470
N	-2.974916	-2.653492	-0.083671
N	-4.081177	-1.130245	1.136067
C	-0.808539	-2.540815	0.949777
C	2.381037	-2.266319	-1.645336
C	0.020811	-2.129677	-0.250253
C	2.921292	-1.021995	-1.004861
C	3.715665	-1.092226	0.134308
C	2.641924	0.227102	-1.544168
C	-0.989507	-0.064251	-0.752379
C	4.220947	0.053684	0.723787
C	3.144134	1.383631	-0.969796
C	-2.854176	-1.222774	1.571722
C	-0.774882	0.874832	0.258722
C	-2.055030	0.152589	-1.623854
C	3.929882	1.288963	0.165445
C	-1.591022	1.984745	0.401843
C	-2.890920	1.242949	-1.480518
C	-2.651226	2.159692	-0.469115
C	-4.104343	-2.022680	0.122645
H	-0.765949	-3.624845	1.072970
H	-0.367040	-2.093458	1.842296
H	1.812633	-2.037315	-2.545646
H	3.184588	-2.950169	-1.927104
H	3.935718	-2.054597	0.580559
H	2.009107	0.304194	-2.418553
H	4.837396	-0.011329	1.609651
H	2.912569	2.350230	-1.394759
H	-2.411725	-0.662677	2.381561
H	-2.227575	-0.563287	-2.415602
H	-1.401510	2.698142	1.191324
H	-3.723776	1.381654	-2.155110
H	-4.981491	-2.216046	-0.474469

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.729182
Cl2	C21	1.727683
Cl3	C24	1.725327
S4	C10	1.817483
S4	C11	1.752097
N5	C9	1.431912
N5	C18	1.342638
N5	N7	1.335628
N6	C15	1.386839
N6	C11	1.256889
N7	C25	1.309998
N8	C25	1.350556
N8	C18	1.305331
C9	C11	1.515562
C9	H26	1.091839
C9	H27	1.091623
C10	C12	1.500142
C10	H29	1.092126
C10	H28	1.089075
C12	C13	1.390564
C12	C14	1.388936
C13	C16	1.384162
C13	H30	1.083384
C14	C17	1.385524
C14	H31	1.082104
C15	C19	1.396519
C15	C20	1.393495
C16	C21	1.386499
C16	H32	1.081199
C17	C21	1.383884
C17	H33	1.080985
C18	H34	1.079496
C19	C22	1.385090
C20	C23	1.381355
C20	H35	1.081256
C22	C24	1.383187
C22	H36	1.080801
C23	C24	1.385932
C23	H37	1.080723
C25	H38	1.078575

Total SCF energy

	Value	Units
Total Energy	-2653.51056947	Eh
Nuclear Repulsion	2840.92026846	Eh
Electronic Energy	-5494.43083794	Eh
One Electron Energy	-9297.65808105	Eh
Two Electron Energy	3803.22724312	Eh
Potential Energy	-5300.75256966	Eh
Kinetic Energy	2647.24200019	Eh
Virial Ratio	2.00236796
Dispersion correction	-0.027253409	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37249	0.37706	0.74955
y	-18.04282	17.02178	-1.02104
z	-6.94455	6.75969	-0.18486
μ [Debye]			3.25362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2653.51056947	Eh
Final Single Point Energy	-2653.53782288
Nuclear Repulsion	2840.92026846	Eh
Dispersion correction	-0.027253409	Eh

Report data

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